Kondo effect and spin quenching in high-spin molecules on metal substrates

Using a state-of-the art combination of density functional theory and impurity solver techniques we present a complete and parameter-free picture of the Kondo effect in the high-spin ($S=3/2$) coordination complex known as Manganese Phthalocyanine adsorbed on the Pb(111) surface. We calculate the correlated electronic structure and corresponding tunnel spectrum and find an asymmetric Kondo resonance, as recently observed in experiments. Contrary to previous claims, the Kondo resonance stems from only one of three possible Kondo channels with origin in the Mn 3d-orbitals, its peculiar asymmetric shape arising from the modulation of the hybridization due to strong coupling to the organic ligand. The spectral signature of the second Kondo channel is strongly suppressed as the screening occurs via the formation of a many-body singlet with the organic part of the molecule. Finally, a spin-1/2 in the 3d-shell remains completely unscreened due to the lack of hybridization of the corresponding orbital with the substrate, hence leading to a spin-3/2 underscreened Kondo effect.Comment: 5 pages, 2 figure

Mechanical, Electrical, and Magnetic Properties of Ni Nanocontacts

The dynamic deformation upon stretching of Ni nanowires as those formed with mechanically controllable break junctions or with a scanning tunneling microscope is studied both experimentally and theoretically. Molecular dynamics simulations of the breaking process are performed. In addition, and in order to compare with experiments, we also compute the transport properties in the last stages before failure using the first-principles implementation of Landauer's formalism included in our transport package ALACANT.Comment: 5 pages, 6 figure

Localized basis sets for unbound electrons in nanoelectronics

It is shown how unbound electron wave functions can be expanded in a suitably chosen localized basis sets for any desired range of energies. In particular, we focus on the use of gaussian basis sets, commonly used in first-principles codes. The possible usefulness of these basis sets in a first-principles description of field emission or scanning tunneling microscopy at large bias is illustrated by studying a simpler related phenomenon: The lifetime of an electron in a H atom subjected to a strong electric field.Comment: 6 pages, 5 figures, accepted by J. Chem. Phys. (http://jcp.aip.org/

Chronic Post-Concussion Neurocognitive Deficits. I. Relationship with White Matter Integrity.

We previously identified visual tracking deficits and associated degradation of integrity in specific white matter tracts as characteristics of concussion. We re-explored these characteristics in adult patients with persistent post-concussive symptoms using independent new data acquired during 2009-2012. Thirty-two patients and 126 normal controls underwent cognitive assessments and MR-DTI. After data collection, a subset of control subjects was selected to be individually paired with patients based on gender and age. We identified patients' cognitive deficits through pairwise comparisons between patients and matched control subjects. Within the remaining 94 normal subjects, we identified white matter tracts whose integrity correlated with metrics that indicated performance degradation in patients. We then tested for reduced integrity in these white matter tracts in patients relative to matched controls. Most patients showed no abnormality in MR images unlike the previous study. Patients' visual tracking was generally normal. Patients' response times in an attention task were slowed, but could not be explained as reduced integrity of white matter tracts relating to normal response timing. In the present patient cohort, we did not observe behavioral or anatomical deficits that we previously identified as characteristic of concussion. The recent cohort likely represented those with milder injury compared to the earlier cohort. The discrepancy may be explained by a change in the patient recruitment pool circa 2007 associated with an increase in public awareness of concussion

26Al yields from rotating Wolf--Rayet star models

We present new $^{26}$Al stellar yields from rotating Wolf--Rayet stellar models which, at solar metallicity, well reproduce the observed properties of the Wolf-Rayet populations. These new yields are enhanced with respect to non--rotating models, even with respect to non--rotating models computed with enhanced mass loss rates. We briefly discuss some implications of the use of these new yields for estimating the global contribution of Wolf-Rayet stars to the quantity of $^{26}$Al now present in the Milky Way.Comment: 6 pages, 2 figures, to appear in New Astronomy Review

La eficacia erosiva de la acción nival y su relación con la herencia geomorfológica: macizo de Peñalara, Sistema Central

[Resumen] [Abstract] An automatic station for monitoring bedload transport has been installed in a gravel-bed river. The station has two slot samplers with the pressure-pillow system (Birbeck-type) that allow a continuous measurement of bedload transport. The paper shows the bedload sampler operation, the load tests and the first results obtained. It is the first time that bedload transport is registered continuously in a river of the Iberian Peninsula.[Abstract] This article examines how snow plays a role in current erosive processes in a high mountain area (1800-2400 m a.s.l.) known as Peñalara, located in Spain's Central Range (40º 50' N; 3º 58' W). Snow depth and the movement of selected blocks at each site were recorded from October 1990 to June 1995. The relationship among late-lying snowpatches, geomorphologic heritage and current erosive processes was deternúned

Strain-Based Analysis for Geometrically Nonlinear Beams: A Modal Approach

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/97066/1/AIAA2012-1713.pd

Many-body excitations in tunneling current spectra of a few-electron quantum dot

Inherent asymmetry in the tunneling barriers of few-electron quantum dots induces intrinsically different tunneling currents for forward and reverse source-drain biases in the non-linear transport regime. Here we show that in addition to spin selection rules, overlap matrix elements between many-body states are crucial for the correct description of tunneling transmission through quantum dots at large magnetic fields. Signatures of excited (N-1)-electron states in the transport process through the N-electron system are clearly identified in the measured transconductances. Our analysis clearly confirms the validity of single-electron quantum transport theory in quantum dots.Comment: 5 pages, 2 figure